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Nuclear couplings for the Se-Se bonds,  1   J (Se, Se), are analyzed on the basis of the molecular orbital (MO) theory. The values are calculated by employing the triple  ζ  basis sets of the Slater type at the DFT level.  1   J (Se, Se) are calculated modeled by MeSeSeMe ( 1a ), which shows the typical torsional angular dependence on  ϕ (C Me SeSeC Me ). The dependence explains well the observed  1   J   obsd  (Se, Se) of small values (≤ 64 Hz) for RSeSeR′ ( 1 ) (simple derivatives of  1a ) and large values (330–380 Hz) observed for 4-substituted naphto[1,8- c ,  d ]-1,2-diselenoles ( 2 ) which correspond to  symperiplanar  diselenides.  1   J  (Se, Se:  2 ) becomes larger as the electron density on Se increases. The paramagnetic spin-orbit terms contribute predominantly. The contributions are evaluated separately from each MO ( ψ    i  ) and each  ψ    i   →  ψ    a   transition, where  ψ    i   and  ψ    a   are occupied and unoccupied MO's, respectively. The separate evaluation enables us to recognize and visualize the origin and the mechanism of the couplings.

bioinorganic chemistry and applications/bioinorganic chemistry and applications

Analysis of One-Bond Se-Se Nuclear Couplings in Diselenides and 1,2-Diselenoles on the Basis of Molecular Orbital Theory: Torsional Angular Dependence, Electron Density Influence, and Origin in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>J</mml:mi><mml:mn>1</mml:mn><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mtext>Se, Se</mml:mtext></mml:mrow><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>

Analysis of One-Bond Se-Se Nuclear Couplings in Diselenides and 1,2-Diselenoles on the Basis of Molecular Orbital Theory: Torsional Angular Dependence, Electron Density Influence, and Origin inJ1(Se, Se)